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PUBCHEM-ZINC00267413

 MMsINC code: MMs02648224
Type: Neutral
Formula: C22H21NO3
SMILES:   O=C1N(CC)C(=O)C2C1C1(c3c(C2c2c1cccc2)cccc3)C(O)C
InChI:   InChI=1/C22H21NO3/c1-3-23-20(25)18-17-13-8-4-6-10-15(13)22(12(2)24,19(18)21(23)26)16-11-7-5-9-14(16)17/h4-12,17-19,24H,3H2,1-2H3/t12-,17-,18+,19-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=104.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -3.68533  SlogP: 2.4335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331145  Sterimol/B1: 4.14404  Sterimol/B2: 4.98167  Sterimol/B3: 5.12296
  Sterimol/B4: 5.37947  Sterimol/L: 13.5994 
 
 Surface and Volume Properties
  Accessible surface: 510.694  Positive charged surface: 319.933  Negative charged surface: 190.761  Volume: 330.75
  Hydrophobic surface: 391.201  Hydrophilic surface: 119.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.